Details of the Drug

General Information of Drug (ID: DMSB4EW)

Drug Name
BRL-24682
Synonyms
Brl-24682; Brl 24682; SCHEMBL7292676; CHEMBL301039; BDBM82519; PDSP2_001249; PDSP1_001265; 76272-78-1; CAS_76272-78-1; 4-amino-5-chloro-2-methoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide; Benzamide, 4-amino-5-chloro-2-methoxy-N-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)-, endo-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 323.82
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H22ClN3O2
IUPAC Name
4-amino-5-chloro-2-methoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
Canonical SMILES
CN1C2CCC1CC(C2)NC(=O)C3=CC(=C(C=C3OC)N)Cl
InChI
InChI=1S/C16H22ClN3O2/c1-20-10-3-4-11(20)6-9(5-10)19-16(21)12-7-13(17)14(18)8-15(12)22-2/h7-11H,3-6,18H2,1-2H3,(H,19,21)
InChIKey
HTMNINCXKXABOI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9797313
ChEBI ID
CHEMBL301039
CAS Number
76272-78-1
TTD ID
D00PCE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Inhibitor [1]
5-HT 3B receptor (HTR3B) TTR6K75 5HT3B_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 3B receptor (HTR3B) DTT HTR3B 3.82E-01 0.04 0.1
5-HT 3A receptor (HTR3A) DTT HTR3A 6.60E-01 1.08E-02 0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and structure-affinity relationships of novel N-(1-ethyl-4-methylhexahydro-1,4-diazepin-6-yl)pyridine-3-carboxamides with potent serotoni... J Med Chem. 2003 Feb 27;46(5):702-15.